HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P-1 (2) | 8.634 | 8.654 | 19.230 | 96.63 | 97.34 | 102.08 | - | - | Download CIF |
| MACE | P-1 (2) | 8.529 | 8.555 | 19.086 | 97.44 | 95.35 | 102.35 | -916.213 eV | 0.80% | Download CIF |
| MACE-OFF | P-1 (2) | 8.425 | 8.432 | 19.030 | 97.92 | 98.98 | 101.77 | -107868.491 kJ/mol | 1.30% | Download CIF |
| UMA Best | P-1 (2) | 8.605 | 8.629 | 19.265 | 96.92 | 97.67 | 101.87 | -912.897 eV | 0.21% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.117 | 8.182 | 20.636 | 91.44 | 95.64 | 102.68 | -916.471 eV | 3.82% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.237 | 8.353 | 19.094 | 99.20 | 94.78 | 96.32 | -107868.546 kJ/mol | 2.47% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.153 | 8.374 | 20.208 | 96.46 | 93.91 | 96.37 | -912.704 eV | 3.18% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.